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    Resources: TuberQ: Structural Druggability at genomic scale for tuberculosis
    Submitted by Adrian Turjanski; posted on Monday, April 21, 2014


    TuberQ is as website that implements a novel pipeline for analysis at the genomic scale of proteins to assess their durggability and help researchers identify new drug targets, in this case applied to Mycobacterium tuberculosis.

    TuberQ shows the potential Druggability, using both structural and biological related aspects, for each of the proteins of the Mycobacterium tuberculosis(Mt) genome allowing the identification and characterization of the potential drug binding pockets thus contributing to the rational drug design.

    The druggability analysis is then focused on protein structure, using all available unique Mt structures deposited in the PDB database (480 at the time of writing this) and the additional ca. 2300 high quality structural homology based models (built using our own developed comparative modeling pipeline). Together, we have thus structurally analyzed over half of Mt ORFs. Structural Druggability was determined in all the above mentioned structures using the fpocket program, which allows to determine and characterize putative drug binding pockets. Each pocket is evaluated according to several parameters condensed in a druggability score (whose statistics for all proteins available in PDB is also presented), to which information concerning the presence of identified active site and/or domain relevant/conserved residues is added. For the models a comparison with the template is also presented.


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